(3aS,6aS)-2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 755496
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1c(c(n[nH]1)C)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1[nH]nc(c1C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-10-11(2)17-18-13(10)4-5-14(21)20-7-12-6-19(3)8-16(12,9-20)15(22)23/h12H,4-9H2,1-3H3,(H,17,18)(H,22,23)/t12-,16-/m0/s1
• InChIKey: PPPXUTUQQOLTKN-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanoyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5339942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0681686
• LogD (pH = 7.4): -3.0683033
• Log P: -3.0658092
• 摩尔折射率: 86.6034 cm^3
• 极化性: 32.761383 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.6
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4